11 Role of structural genomics in drug discovery
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Anuradha Mehra
Abstract
Massive genome sequencing projects emerged in the 1990s, which led to structural genomics emerging as a global initiative. There were many protein structures identified through this approach, but many of their functions were unknown, sparking debate at the time about the value of structural genomics, though the significance of this endeavor went beyond the mere accumulation of structures. The recently deciphered protein structures acted as a catalyst for the rise of extensive data science and infrastructure projects, and in conjunction with advancements in deep learning, they sparked a transformative revolution in computational molecular biology. Various tools for structure prediction, analysis, and annotation were vital to the success of structural genomics initiatives. These developments have not only enriched our understanding of protein structures and functions but have also contributed significantly to the advancement of computational approaches in molecular biology.
Abstract
Massive genome sequencing projects emerged in the 1990s, which led to structural genomics emerging as a global initiative. There were many protein structures identified through this approach, but many of their functions were unknown, sparking debate at the time about the value of structural genomics, though the significance of this endeavor went beyond the mere accumulation of structures. The recently deciphered protein structures acted as a catalyst for the rise of extensive data science and infrastructure projects, and in conjunction with advancements in deep learning, they sparked a transformative revolution in computational molecular biology. Various tools for structure prediction, analysis, and annotation were vital to the success of structural genomics initiatives. These developments have not only enriched our understanding of protein structures and functions but have also contributed significantly to the advancement of computational approaches in molecular biology.
Chapters in this book
- Frontmatter I
- Contents V
- 1 Historical development of computer-aided drug design 1
- 2 Lead-hit-based methods for drug design and ligand identification 23
- 3 Virtual screening tools in ligand and receptor-based drug design 51
- 4 State-of-the-art modeling techniques in performing docking algorithms and scoring 65
- 5 Design of computational chiral compounds for drug discovery and development 81
- 6 Role of integrated bioinformatics in structure-based drug design 91
- 7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design 133
- 8 Design of target hit molecules using molecular dynamic simulations: special key aspects of GROMACS or Role of molecular dynamic simulations in designing a hit molecule for drug discovery 151
- 9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation 175
- 10 Recent advancement in binding free-energy calculation 211
- 11 Role of structural genomics in drug discovery 243
- 12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery 295
- 13 Role of spectroscopy in drug discovery 319
- 14 Computer-aided design of peptidomimetic therapeutics 351
- 15 Developing safer therapeutic agents through toxicity prediction 379
- 16 Identifying prominent molecular targets in the fight against drug resistance 403
- Index 429
Chapters in this book
- Frontmatter I
- Contents V
- 1 Historical development of computer-aided drug design 1
- 2 Lead-hit-based methods for drug design and ligand identification 23
- 3 Virtual screening tools in ligand and receptor-based drug design 51
- 4 State-of-the-art modeling techniques in performing docking algorithms and scoring 65
- 5 Design of computational chiral compounds for drug discovery and development 81
- 6 Role of integrated bioinformatics in structure-based drug design 91
- 7 Molecular recognizable tools in X-ray crystallography in computer-aided drug design 133
- 8 Design of target hit molecules using molecular dynamic simulations: special key aspects of GROMACS or Role of molecular dynamic simulations in designing a hit molecule for drug discovery 151
- 9 Computational prediction of drug-limited solubility and CYP450-mediated biotransformation 175
- 10 Recent advancement in binding free-energy calculation 211
- 11 Role of structural genomics in drug discovery 243
- 12 Unlocking therapeutic potential: computational approaches for enzyme inhibition discovery 295
- 13 Role of spectroscopy in drug discovery 319
- 14 Computer-aided design of peptidomimetic therapeutics 351
- 15 Developing safer therapeutic agents through toxicity prediction 379
- 16 Identifying prominent molecular targets in the fight against drug resistance 403
- Index 429
